2-chloro-N-{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}acetamide

• ChemBase ID: 84829
• Molecular Formular: C14H13ClN2OS
• Molecular Mass: 292.78382
• Monoisotopic Mass: 292.04371173
• SMILES: N(c1cccnc1Sc1ccc(cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cccnc1Sc1ccc(cc1)C
• InChI: InChI=1S/C14H13ClN2OS/c1-10-4-6-11(7-5-10)19-14-12(3-2-8-16-14)17-13(18)9-15/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: AIJOJZZVBYSSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[(4-methylphenyl)sulfanyl]pyridin-3-yl}acetamide
• Synonyms: 2-chloro-N-{2-[(4-methylphenyl)thio]pyridin-3-yl}acetamide

Database IDs

• MDL Number: MFCD01935723
• PubChem SID: 162071945
• PubChem CID: 2794943

CALCULATED PROPERTIES

• Acid pKa: 11.583536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.827012
• LogD (pH = 7.4): 3.827226
• Log P: 3.827256
• Molar Refractivity: 81.5561 cm^3
• Polarizability: 30.538311 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true